Compress test files

[janosh]

Closes #2994.

Here's a 1st swing at compressing all test files. Takes the total size of the test_files from ~900 MB to 243 MB (73 % reduction) using simple Gzip compression as implemented in the Python standard library.

Migration script compress_test_files.py

import gzip
import os
import re
import shutil
from pathlib import Path

import pandas as pd
from tqdm import tqdm

from pymatgen.core import ROOT

__author__ = "Janosh Riebesell"
__date__ = "2023-07-04"

# %% Gzip compress all test files in ./test_files/
source_dir = f"{ROOT}/test_files/"

# Dictionary to store compressed files
compressed_files: dict[str, str] = {}

# Dataframe to store file names and sizes
cols = ["Original Size (B)", "Compressed Size (B)", "Reduction (%)"]
orig_size_col, comp_size_col, change_col = cols
df = pd.DataFrame(columns=cols)
df.index.name = "File"

for root, _dir, files in tqdm(list(os.walk(source_dir)), desc="Compressing files"):
    for file in files:
        # check if file is already compressed, ignore hidden OS files
        compressed_exts = (".gz", ".gzip", ".z", ".bz2", ".bzip2", ".xz", ".lzma", ".lz")
        if file.casefold().endswith(compressed_exts) or file.startswith("."):
            continue
        original_file = os.path.join(root, file)
        gz_file = original_file + ".gz"

        # Store the original file size
        original_size = os.path.getsize(original_file)

        # Create a gzip compressed file
        with open(original_file, "rb") as f_in, gzip.open(gz_file, "wb") as f_out:
            shutil.copyfileobj(f_in, f_out)

        # Store the compressed file size
        compressed_size = os.path.getsize(gz_file)
        percent_change = f"{((compressed_size - original_size) / original_size):.2%}"

        # Remove the original file
        os.remove(original_file)

        # Add to the dictionary of compressed files
        compressed_files[file] = gz_file

        df.loc[file] = dict(zip(cols, [original_size, compressed_size, percent_change]))


df.to_csv("compressed_files_report.csv", index=False)

print(df.to_markdown())


# %% update test file paths to use compressed version
target_dir = f"{ROOT}/pymatgen/"

for root, _dir, files in tqdm(list(os.walk(target_dir)), desc="Replacing file names"):
    for file in files:
        if file.endswith(".py") and not file.startswith(".") and root.endswith("tests"):
            file_path = Path(root) / file

            # Read in the file
            with open(file_path) as file:
                file_data = file.read()

            # Replace the target string
            for original_file, gz_file in compressed_files.items():
                gz_file_basename = os.path.basename(gz_file)
                pattern = re.compile(f"([(\"']){re.escape(original_file)}([)\"'])")
                replacement = r"\g<1>" + gz_file_basename + r"\g<2>"
                file_data = pattern.sub(replacement, file_data)

            # Write the file out again
            with open(file_path, "w") as file:
                file.write(file_data)

This PR will require a lot of tweaking, I'm sure, since the automated file path migration is naive and will invariably encounter both false positives and negatives. Also, not all tests support loading compressed files. We'll have to refactor those or revert to uncompressed.

[janosh]

Per-file size reduction

File	Original Size (B)	Compressed Size (B)	Reduction (%)
Sn_def_stress.json	3322	776	77
OUTCAR.LOPTICS	228160	40633	82
Mn3Ge_IR2.mcif	1929	783	59
PROCAR.new_format_5.4.4	728661	96013	87
InN_22205_bandstructure.json	56206	14752	74
benzene.xyz	592	151	74
UNK.std	23108	22183	4
CHGCAR.Fe3O4_ref	7.09241e+06	2.33461e+06	67
cube-gh-2817.xyz	551	272	51
WAVECAR.N2.45210	24768	12857	48
LiFePO4.cif	1935	677	65
La2CoO4.cif	1379	533	61
OUTCAR.LaSnNO2.polar	211497	33031	84
POSCAR.Al12O18	1056	280	73
MP2020Compatibility_alternate.yaml	1561	597	62
Graphite.cif	1806	846	53
POTCAR.Fe3O4	328045	120184	63
XDATCAR_6	1860	652	65
vasprun.xml.pbesol_vdw	3.92586e+07	2.93181e+06	93
Cu2O_361_bandstructure.json	1.71964e+06	198150	88
vasprun.xml.rscan	3.42046e+06	306163	91
PF_sd_1615854.cif	7893	2500	68
entries_thermo_type_GGA_GGA_U_R2SCAN.json	18955	1824	90
NaCl_phonon_bandstructure.json	281891	87438	69
dos_spin_polarization_mp-865805.json	180897	14578	92
LiMn2O4.json	3310	1123	66
INCAR	197	175	11
vasprun.xml.random	3.42142e+06	305221	91
rhomb_3478_conv.cif	1206	474	61
PARAMETERS.2	299	176	41
vasprun.xml.scan_rvv10	3.72403e+06	177190	95
INCAR.lobster	258	199	23
CaO_2605_structure.json	735	387	47
POSCAR.lobster.spin_DOS	174	136	22
vasprun.xml.opticaltransitions	424788	62634	85
nosymm.cif	7158	2765	61
OSZICAR	1314	491	63
POTENTIALS	335	148	56
magnetic.incommensurate.example.Cr.mcif	4190	1462	65
OneLineSymmP1.cif	704	356	49
structure_KF.json	612	353	42
ATOMS	42861	4356	90
WAVECAR.N2.malformed	24768	12860	48
fit_symm_s2.vasp	382	252	34
vasprun.xml.dielectric_5.4.4	1.13414e+06	148559	87
EDI.cssr	1161	241	79
POTCAR.spec	76	102	-34
bad-unicode-gh-2947.mcif	3946	1499	62
POSCAR.O2	1172	321	73
TiO2_super.json	5656	1917	66
KPOINTS.explicit	100	87	13
vasprun.xml.dfpt.ionic	6.11821e+07	4.24164e+06	93
EDI_voro.xyz	1942	575	70
MultiStructure.cif	4924	1559	68
complete_dos_limits.json	468	205	56
EnumerateTest.json	2442	451	82
input_exciting2.xml	1049	518	51
EDI_oxistate_decorated.cssr	1191	265	78
Co8.cif	1077	460	57
KPOINTS.cartesian	89	93	-4
INCAR.lobster3	246	193	22
monoc_1028.cif	1863	768	59
garnet.cif	4318	1523	65
CHGCAR.Fe3O4	1.36213e+07	4.34559e+06	68
OUTCAR.lepsilon	3.34798e+06	470428	86
WAVECAR.N2	24768	12845	48
tric_684654.json	1351	610	55
OUTCAR.dielectric	261831	47037	82
OUTCAR	274379	45882	83
POSCAR.symbols_natoms_multilines	6388	1703	73
INCAR.lobster2	259	200	23
input_exciting1.xml	2055	473	77
POSCAR.lobster.nonspin_DOS	174	139	20
vasprun.xml.forcehybridlikecalc	549307	46197	92
Na2Fe2PNO4Se4.json	5887	1387	76
vasprun.xml	8.66238e+06	679224	92
transformations.json	10099	1904	81
vasprun.xml.dielectric_bad	1.13418e+06	148563	87
Cu7Te5.cif	5102	1516	70
OUTCAR.vasp.6.2.1.mpi	514129	33533	93
CaO_2605_bandstructure.json	28710	7659	73
vasprun.xml.dfpt.unconverged	1.82309e+06	137870	92
C26H16BeN2O2S2.cif	17528	6124	65
Si.cssr	125	100	20
feff_radial_shell.xyz	9657	2814	71
Li3GaPCO7.json	5641	1697	70
site_type_symbol_test.cif	3933	978	75
vasprun.xml.uniform	927031	74983	92
WAVEDER.Si	1.1552e+06	785670	32
C_48_bandstructure.json	2.0541e+07	1.4866e+06	93
OUTCAR_merged_numbers2	282329	53447	81
ldos02.dat	7286	2693	63
H6PbCI3N_mp-977013_symmetrized.cif	1125	557	50
bs_ZnS_old.json	535596	85230	84
rhomb_3478.cif	841	399	53
pourbaix_test_data.json	255471	14646	94
AgO_kpath_test.cif	853	420	51
Traj_Combine_Test_XDATCAR_2	111001	42342	62
POSCAR.LiFePO4	948	422	55
CONTCAR.MD	13279	4441	67
PF_sd_1811457.cif	5458	1894	65
KPOINTS.band	859	213	75
PROCAR.phase	1.29688e+06	138446	89
KPOINTS_Si_bands	855	234	73
POSCAR.CdS_HSE	525	222	58
multicomp_pbx.json	50099	4509	91
vasprun.xml.hse06	1.22541e+07	514952	96
Li.cif	693	342	51
LiCoO2_batt.json	103562	7995	92
P24Ru4H252C296S24N16.cif	27563	7984	71
PF_sd_1928405.cif	5352	1865	65
vasprun.xml.ml_md	1.27264e+06	298152	77
Al3F9.json	1368	633	54
TiO2_entries.json	111943	15482	86
ldos01.dat	7286	2687	63
hex_1170.cif	1627	648	60
Li-Fe-P-O_entries.json	455144	19132	96
vasprun.xml.sc_overflow	1.26858e+07	1.07558e+06	92
ldos00.dat	7286	2682	63
UNK.ncl	46188	22342	52
KPOINTS.auto	57	60	-5
vasprun.xml.pbesol	3.92586e+07	2.9318e+06	93
OUTCAR.Al	229104	31818	86
magnetic_deformation.json	1373	534	61
WAVECAR.N2.spin	49536	24889	50
DOSCAR.lobster.spin	2009	464	77
CHGCAR.nospin	596890	180502	70
CaMoO2_batt.json	24025	5491	77
IBZKPT.lobster	8157	455	94
PF_sd_1002871.cif	6374	2219	65
WAVECAR.H2_low_symm	2304	1489	35
Li4Fe3Mn1(PO4)4.json	6007	1696	72
Mn-O_entries.json	43040	6013	86
feff_eels_powder.inp	57334	10953	81
WAVEDER	1.11987e+06	762533	32
example21.gout	11933	2264	81
vasprun.lvel.Si2H.xml	4.37613e+07	3.43978e+06	92
DYNMAT	723	136	81
POSCAR.Fe3O4	543	248	54
LaMnO3_magnetic.mcif	3082	1186	62
srycoo.cif	2730	826	70
PROCAR.simple	44712	4055	91
SrBa2Sn2O7.json	61850	11703	81
OUTCAR.vasp.6.2.0	923841	122767	87
magnetic.example.NiO.mcif	4508	1521	66
vasprun.xml.xe	331920	26256	92
EDI.xr	1772	423	76
Cu_30_bandstructure.json	74405	21214	71
mp1048_raw_defect_energies.json	1819	728	60
CuCl.cif	1396	469	66
POSCAR	1266	159	87
Na2Fe2PAsO4S4.json	5875	1391	76
Traj_XDATCAR	231007	88695	62
PF_sd_1622133.cif	6312	2212	65
MgNiF6.cif	1063	445	58
vasprun.xml.scan	3.42141e+06	305203	91
OUTCAR_merged_numbers	69415	13004	81
bad_occu.cif	5480	2155	61
XDATCAR.MD	15516	6431	59
Si_phonon_bandstructure.json	189567	52985	72
V2O3.cif	1825	938	49
vasprun.xml.nonlm	3.72157e+07	2.07913e+06	94
CONTCAR.Li2O	10859	480	96
Li8Fe2NiCoO8.cif	2047	649	68
cif_finite_precision_frac_coord_error.cif	1457	691	53
Fe2O3_exp.json	12659	781	94
orcc_1003.cif	2116	784	63
XDATCAR_5	756	156	79
test_toec_data.json	44135	8361	81
WAVECAR.frac_encut	4480	3173	29
POTCAR	772006	278600	64
La4Fe4O12.cif	1569	570	64
vasprun.xml.lobster.spin	1.11239e+07	955374	91
Senegalite_implicit_hydrogen.cif	1950	885	55
vasprun.xml.dielectric_6.0.8	1.46724e+06	165509	89
OUTCAR.lepsilon_old_born	3.34791e+06	470433	86
CON_vesta.xyz	7808	1897	76
LobsterCompleteDos_nonspin.json	2381	694	71
ir_spectra_mp-991652_DDB.json	4856	1358	72
vasprun.xml.wrong_sp	331919	26264	92
LiTiO2_batt.json	52933	4177	92
KPOINTS.forcehybridlikecalc	99	95	4
MnO2_batt.json	144133	31689	78
XDATCAR_4	652	123	81
lifepo4.xml	1.54245e+07	914166	94
vasprun.xml.LiF	337133	27383	92
feff.inp	645	371	42
sio2.pw.in	1158	549	53
OUTCAR_fc	123727	20603	83
Al3F9_distorted.json	2879	983	66
INCAR.3	284	262	8
Cod_4115344.cif	13785	4556	67
vasprun.xml.unconverged	3.79126e+06	244747	94
POSCAR_overlap	381	138	64
xmu.dat	8090	3074	62
KPOINTS.explicit_tet	145	122	16
costdb_1.csv	281	200	29
acetylene.xyz	199	84	58
WAVECAR.H2.ncl	4480	2861	36
WAVEDERF.Si	9.09621e+06	1.50588e+06	83
vasprun.xml.r2scan	3.42047e+06	305149	91
N2_12103_bandstructure.json	3.5715e+06	293785	92
Li10GeP2S12.cif	1834	576	69
POSCAR.Li2O	4374	413	91
PARAMETERS	207	175	15
LobsterCompleteDos_spin.json	3083	773	75
multiple_frame_xyz.xyz	996298	352069	65
vasprun.xml.Al	336275	30848	91
bcc_1927.cif	2245	747	67
NiO_19009_bandstructure.json	81873	23240	72
UNK.N2.std	248932	215495	13
costdb_2.csv	411	209	49
Fe3O4.cif	2206	809	63
INCAR.2	285	262	8
orci_1010.cif	1751	698	60
PROCAR	1.40534e+06	116612	92
PF_sd_1908491.cif	5237	1851	65
OUTCAR.CL	3.02906e+06	424317	86
Li4Fe3Mn1(PO4)4.cif	2862	779	73
vasprun.bad_random_seed.xml	3.14959e+06	566826	82
MgVO_batt.json	15534	3623	77
UNK.H2.ncl	77868	74515	4
WAVECAR.H2_low_symm.gamma	1296	884	32
mp1048_defect_formation_energies.json	4901	742	85
vasprun.xml.unknown	3.42137e+06	305199	91
CsI3Pb.cif	10878	3595	67
Traj_Combine_Test_XDATCAR_1	231007	88751	62
mp1487_raw_defect_energies.json	1347	472	65
magnetic.ncl.example.GdB4.mcif	3765	1392	63
POSCAR.tricky_symmetry	4044	1194	70
FePO4a.cif	2601	696	73
orac_632475.cif	932	445	52
Si.pwscf.out	12071	3572	70
LOCPOT	596629	204686	66
cif_implicit_hydrogens_cod_1011130.cif	4917	1724	65
vasprun.xml.dfpt.phonon	2.96624e+06	169853	94
LobsterCompleteDos_MnO_nonspin.json	3040	872	71
Traj_Combine_Test_XDATCAR_Full	462007	176456	62
CsSnI3.cif	1109	439	60
FeF3_batt.json	32177	3035	91
structure_MnO.json	634	368	42
ICSD59959.cif	2628	1169	56
vasprun.xml.magmom_ldau	5.10991e+06	417763	92
Mg_batt.json	3441	1417	59
KPOINTS	4211	777	82
vasprun.xml.vdw	1.18038e+06	64975	94
vasprun_Si_bands.xml	1.49116e+06	113424	92
OUTCAR.stopped	7.03808e+06	1.0652e+06	85
PF_sd_1011081.cif	4062	1465	64
log_fiesta	39007	7154	82
DOSCAR.lobster.nonspin	1349	419	69
bad_vasprun.xml	36054	5966	83
rhomb_1170.cif	1627	650	60
VBr2_971787_bandstructure.json	80462	23525	71
OUTCAR.LOPTICS.vasp544	160873	28945	82
vasprun.xml.lobster.nonspin	322805	27097	92
vasprun.GW0.xml	410605	52013	87
Fe.cif	3885	1386	64
PF_sd_1601634.cif	5036	1915	62
KPOINTS_band.lobster	26331	4629	82
LobsterCompleteDos_MnO.json	4234	1096	74
CHGCAR.spin	4.02636e+06	1.28304e+06	68
structure_CO2.json	2433	482	80
Cod_2100513.cif	28970	6311	78
assimilated.json	128	135	-5
vasprun.charged.xml	353109	32904	91
magnetic.disordered.example.CuMnO2.mcif	3846	1486	61
vasprun.xml.dielectric	254683	28855	89
vasprun.xml.LiH_bad_efermi	361527	27722	92
NaCl_complete_ph_dos.json	13581	5677	58
SrTiO3_phonon_bandstructure.json	5.87263e+06	1.87983e+06	68
OUTCAR.BaTiO3.polar	232676	33174	86
fit_symm_s1.vasp	382	246	36
complete_cohp_lobster.json	43017	11793	73
LiFePO4.vasp	1516	335	78
Li_no_projected.xml	77687	8428	89
PF_sd_1704003.cif	7601	2204	71
HEADER	2900	1104	62
vasprun.split.charged.xml	36522	6268	83
OUTCAR.icorelevel	82352	14017	83
complete_dos.json	2.38846e+06	117757	95
template_input_file.txt	115	143	-24
feff_eels_x.inp	57340	10951	81
PF_sd_1500382.cif	4932	1724	65
Li2O.cif	5517	1792	68
btet_1915.cif	1811	692	62
NaCl_ph_dos.json	7542	3052	60
ieee_conversion_data.json	132176	9982	92
vasprun.xml.dfpt	3.00868e+06	209837	93
CoO19128.cif	1751	702	60
PC_frag1.xyz	162	123	24
TFSI.xyz	461	262	43
EC.xyz	563	266	53
PC.xyz	419	207	51
water_cluster_K.xyz	1546	763	51
water_cluster_Mg.xyz	1345	679	50
LiEC.xyz	455	223	51
phsh.xyz	1459	607	58
POTCAR.Fe_pv	187290	69962	63
WAVECAR	0	28	-inf
test_lambda.json	132	98	26
neb_analysis2.json	57848	14243	75
CONTCAR	4956	976	80
homo_lumo_nan_values.qcout	123378	26480	79
so2_scan_opt.log	522397	29425	94
killed.qcout	45003	11854	74
H2O_gau_vib.out	260386	39308	85
unable_to_determine_lambda_in_geom_opt.qcout	153176	35782	77
quasirrho_gaufreq.log	2.4876e+06	722042	71
partial_hessian.qcinp	623	302	52
extra_scf_print.qcout	1.4807e+06	443068	70
Ethane_e.pdb	623	220	65
acene-n_gaussian09_opt.out	424828	66941	84
aux_mpi_time_mol.qcout	38641	10796	72
hf_opt_failed.qcout	16002	4598	71
qchem43_batch_job.qcout	29783	9725	67
so2_scan.log	123745	9191	93
hf.qcout	4852	2378	51
pt_dft_180.0.qcout	113477	15101	87
ferrocenium_1pos.qcout	455467	82200	82
ethane.mol	786	213	73
ethane.gjf	382	239	37
dh.xyz	251	154	39
g305_hb.txt	4780	1842	61
freq_seg_too_small.qcout	18579	6862	63
CdBr2.qcout	73121	11170	85
opt_fail_no_message.qcout	77479	15985	79
quinoxaline_anion.qcout	210587	31955	85
MgBF4_b_overalpped.qcout	13043	4451	66
basis2_mixed.inp	1005	375	63
pcm_solvent_deprecated.qcout	14897	4611	69
time_nan_values.qcout	35365	7366	79
scf_no_message_fail.qcout	9064	3642	60
hirshfeld_population.qcout	18548	5295	71
MethylPyrrolidine_drawn.gjf	2819	811	71
c60.xyz	3606	632	82
l-cysteine.out	338165	57220	83
h2o_aimd.qcout	65709	13202	80
l-cysteine.inp	855	498	42
methane.log	61774	11170	82
no_reading.qcout	3405	1678	51
CH2O_CO2.log	82538	15149	82
insufficient_memory.qcout	24058	8730	64
H2O_scan_G16.out	312107	21004	93
Carbon_Disulfide.xyz	97	90	7
MgBF4_b_overalpped.qcinp	375	222	41
negative_eigen.qcout	23203	8316	64
crazy_scf_values.qcout	319548	61577	81
not_enough_total_memory.qcout	607326	163297	73
H2O_gau.out	70123	11938	83
scf_opt_no_message_fail.qcout	9065	3646	60
tfsi_nbo.qcout	145606	32530	78
thiophene_wfs_5_carboxyl.qcout	92384	18263	80
pcm_solvent_qc42_format.qcinp	1366	509	63
gmd_scf.qcout	60474	15689	74
ghost_atoms.qcout	14034	5056	64
exit_code_134.qcout	10617	4103	61
crowd_nbo_charges.qcout	536675	106243	80
crowd_gradient_number.qcout	73861	21195	71
b12h12.xyz	1018	362	64
so2_td.log	18266	5888	68
chelpg_charges.qcout	20906	7280	65
bsse.qcout	15612	5652	64
RhB18_adf.inp	1490	592	60
adf.out	135897	23225	83
logfile	17037	2365	86
hf-rimp2.qcout	11228	4066	64
hf_wb97xd_gen_scfman.qcout	157541	28346	82
hf_b3lyp.qcout	10186	3706	64
hf_tpssh.qcout	10068	3699	63
hf_lxygjos.qcout	11664	4246	64
hf_mp2.qcout	9773	3652	63
hf_mosmp2.qcout	11492	4130	64
hf_xygjos.qcout	12389	4363	65
hf_xyg3.qcout	10638	3872	64
hf_hf.qcout	9349	3513	62
hf_riccsd(t).qcout	17129	5063	70
hf_cosmo.qcout	10313	3995	61
hf_pcm.qcout	10174	3967	61
hf_ccsd(t).qcout	16934	4965	71
hf_qcisd(t).qcout	21281	6472	70
NucVeloc.velocities	957794	277126	71
mg2dig_nvt_langevin.inp	5111	1939	62
molecule_read_error.qout	4919	2631	47
nbo5_1.qout	184524	36190	80
pt_n2_gs_rimp2_pvqz_90.0.qcout	50298	11311	78
1570.qout	1.89119e+06	73974	96
lebdevpts.qout	16742	5365	68
isosvp_water_single.qcout	15174	6173	59
nbo7_1.qout	1.19831e+06	308320	74
pes_scan_single_variable.qout	4.62519e+06	642735	86
os_gap.qout	1.37001e+07	3.83074e+06	72
roothaan_diis_gdm.qout	1.47793e+06	133754	91
cmirs_dielst10_single.qcout	16225	6481	60
basis_not_supported.qout	6498	3246	50
1746.qout	1.91565e+06	92920	95
isosvp_dielst10.qcout	27791	7111	74
nbo7_inf.qout	2.71445e+07	7.33644e+06	73
1570_2.qout	325841	47703	85
Optimization_no_equal.qout	133162	20158	85
VCLi_solv_eps10.qcout	246600	41002	83
gdm.qout	26612	9437	65
almo.out	22551	7427	67
fodft.out	17072	5429	68
VC_solv_eps10.qcout	248270	54407	78
mpi_error.qout	173	148	14
fodft_2.out	17225	5425	69
ts.out	111104	25620	77
nbo.qout	424727	77846	82
fodft_3.out	17273	5434	69
custom_gdm_gdmqls_opt.qout	546371	149666	73
cdft_simple.qout	17600	6458	63
2068.qout	1.88662e+06	204100	89
VCGenSCFMan.qcout	25067	7725	69
2620.qout	2.32865e+06	256673	89
custom_smd.qin	1389	564	59
N2.qcout	16958	5615	67
MECLi_solv_eps10.qcout	1.00749e+06	146050	86
pod1.out	15438	5995	61
pod2_gs.out	15482	6012	61
pes_scan_double_variable.qout	1.17202e+07	1.86861e+06	84
switch_to_cartesian.qout	2.90757e+06	933121	68
e2pert.qin	95462	17922	81
DinfH.qout	82255	12677	85
Frequency_no_equal.qout	103092	27298	74
pt_n2_n_wb_180.0.qcout	77007	15359	80
pes_scan.qin	991	537	46
isosvp_water.qcout	27794	7089	74
gap.qout	21626	8774	59
cmirs_benzene_single.qcout	16173	6480	60
unexpected_ts.out	531391	100769	81
3C.qout	2.23995e+07	6.31089e+06	72
nbo7.qin	510	300	41
svd_failed.qout	210842	62965	70
cdft_dc.qout	60001	10650	82
pcm.qin	857	480	44
pt_n2_trip_wb_90.0.qcout	346602	55070	84
nbo7_2.qout	2.83281e+06	775073	73
cmirs_water_single.qcout	16302	6536	60
cmirs_benzene.qcout	28424	7269	74
single_point.qout	20237	7616	62
hyper.qout	2.71445e+07	7.33644e+06	73
ccsdt.qout	24319	8327	66
isosvp_dielst10_single.qcout	15171	6163	59
VC_solv_eps10.2.qcout	34961	11481	67
v6_old_driver.out	162457	31169	81
nbo7_3.qout	767247	190492	75
ccsd.qout	36112	10823	70
unable.qout	3.6297e+06	1.16186e+06	68
cmirs_dielst10.qcout	28474	7271	74
frag_1.xyz	199	105	47
frag_2.xyz	199	114	43
HESS	1933	915	53
132.0	1152	802	30
Si_cluster_2.xyz	496	289	42
thiane2.sdf	1549	374	76
cyclohexane2.xyz	886	281	68
k2.sdf	1860	458	75
oxygen2.xyz	39	54	-38
ethene2.xyz	297	143	52
t5.xyz	1768	574	68
t4.xyz	1768	574	68
grouped_mol_list.txt	274	141	49
cyclohexane1.xyz	886	283	68
thiane1.sdf	1549	377	76
k1.sdf	1851	448	76
ethene1.xyz	297	141	53
oxygen1.xyz	35	50	-43
Si2O_cluster_perturbed.xyz	186	161	13
t1.xyz	1278	404	68
t3.xyz	1278	409	68
Si_cluster_rotated.xyz	495	287	42
t2.xyz	1278	405	68
j2.xyz	1768	567	68
thiane_ethynyl2.sdf	1733	421	76
j1.xyz	1768	565	68
mol_list.txt	197	115	42
thiane_ethynyl1.sdf	1759	437	75
Si_cluster_permuted.xyz	489	170	65
Si_cluster.xyz	489	140	71
cdi_23_2.xyz	4905	1246	75
Si2O_cluster.xyz	186	133	28
cdi_23_1.xyz	4905	1417	71
Si_cluster_perturbed.xyz	492	291	41
toluene2.xyz	739	264	64
toluene1.xyz	739	264	64
Si2O_cluster_2.xyz	186	149	20
Si2O_cluster_rotated.xyz	186	158	15
Si2O_cluster_permuted.xyz	186	143	23
c1.xyz	1768	567	68
benzene1.xyz	592	218	63
c2.xyz	1768	564	68
benzene2.xyz	592	214	64
MgBH42.xyz	552	217	61
thiophene2.xyz	627	273	56
thiophene1.xyz	606	227	63
mol_1_3_bond.qcout	194729	32472	83
molecule_with_halogen_bonds_2.xyz	1042	379	64
molecule_with_halogen_bonds_1.xyz	1243	364	71
coc-115925-9326-14.res	1600	907	43
spins-in-last-col.res	2956	917	69
CuO.json	3566	813	77
mag_orderings_test_cases.json	230324	28513	88
Cr2FeS4.json	34445	1552	95
Cr2NiO4.json	5425	934	83
LiMnPO4.json	75396	4085	95
Ta2CoO6.json	24715	1754	93
Ca3Co2O6.json	10027	1779	82
Ni(SbO3)2.json	12542	2288	82
Cr2WO6.json	3435	649	81
MnNi2Sn.json	15055	1609	89
MnSi.json	11969	1133	91
CoS2.json	16345	1568	90
Mn3Al.json	15224	1578	90
LaMnO3.json	4000	860	78
NbFe2.json	8640	953	89
vasp_inputs_for_grid_check.json	8.6504e+06	944476	89
NaCl_partial_dos.dat	12280	3872	68
POSCAR-NaCl	743	138	81
POSCAR-unitcell	2222	551	75
FORCE_CONSTANTS	860165	19492	98
NaCl_band.yaml	485041	72115	85
NaCl_phonopy.yaml	11868	954	92
NaCl_total_dos.dat	8260	2702	67
shared_ops.pkl	57712	791	99
point_ops.pkl	8999	405	95
CONTROL-CSLD_Si	555	274	51
func_group_test_no_h.mol	910	277	70
func_group_test.mol	1554	388	75
CH4.nwout	239127	38155	84
ch4.nw	849	261	69
H4C3O3_1.nwout	689937	120528	83
CH3CH2O.nwout	802979	142393	82
N2O4.nwout	806943	125344	84
anthrachinon_wfs_15_carboxyl.nwout	1.93835e+06	367560	81
anthrachinon_wfs_16_ethyl.nwout	3.48915e+06	645188	82
C1N1Cl1_1.nwout	4448	1451	67
phen_tddft.log	117272	21304	82
CONTCAR_bulk	7343	348	95
thermal_displacement_matrices.yaml	107270	15674	85
csentries_o_ads.json	12805	2074	84
ZnO-wz.cif	1995	934	53
Au_slab_init.cif	1201	512	57
La_fcc_entries.txt	46578	11299	76
ucell_entries.txt	11422	1956	83
MgO_slab_entries.txt	8340	1025	88
La_hcp_entries.txt	60827	14831	76
isolated_O_entry.txt	805	470	42
Cu_slab_init.cif	1225	518	58
icsd_LiCoO2.cif	2104	734	65
Cu_slab_fin.cif	1225	589	52
icsd_TeI.cif	2518	1140	55
icsd_batio3.cif	2627	1122	57
Cu_entries.txt	96336	14711	85
csentries_slabs.json	4798	1210	75
Ni_fcc_111_adatom_bridge_1x1.cif	1298	502	61
Fe_bcc_100_zigzag_rt2xrt2.cif	2333	596	74
Ni_fcc_111_adatom_ht_1x1.cif	1298	502	61
Ni_fcc_111_adatom_ft_1x1.cif	1297	499	62
Si_diamond_100_2x1.cif	2147	605	72
Ni_fcc_100_missing_row_1x1.cif	1671	507	70
Ni_fcc_111_adatom_t_1x1.cif	1297	489	62
Si_diamond_110_1x1.cif	1957	574	71
Ni_fcc_111_adatom_h_1x1.cif	1298	497	62
Si_diamond_111_1x2.cif	2715	739	73
Ni_fcc_111_missing_row_1x2.cif	1672	544	67
Ni_fcc_110_missing_row_1x2.cif	2423	571	76
CP2K-GTENSOR-1_0.data	1263	292	77
include.inc	87	105	-21
Static-ALPHA_k1-1.pdos	705	250	65
CP2K-CHI-1_0.data	939	300	68
cp2k.inp	3728	1260	66
CP2K-HYPERFINE-1_0.eprhyp	929	247	73
Si	3652	1005	72
CP2K-1.dos	259	153	41
cp2k.out	78876	11745	85
BAND.bs	47493	1887	96
ldos.inp	256	162	37
ldos03.dat	7286	2692	63
pot.inp	1396	509	64
ICSD_170.cif	5997	1808	70
mgb2_nscf.abo	109088	22801	79
O.GGA_PBE-JTH-paw.xml	570592	219821	61
si.cif	1579	593	62
Si2_GSR.nc	7072	1663	76
ge.oncvpsp	590	299	49
mgb2_nscf.log	47719	9041	81
H-wdr.oncvpsp	57451	14016	76
14-Si.LDA.fhi	135868	53420	61
Pb-d-3_r.psp8	569	327	43
mgb2_scf.log	69562	11297	84
14si.pspnc	305169	119803	61
mgb2_scf.abo	81064	15474	81
14si.4.hgh	811	324	60
sic_relax.abo	49268	12020	76
gan.cif	903	399	56
badyaml.log	10148	2710	73
LFP_POSCAR_s	1558	374	76
LFP_POSCAR_e	1558	376	76
pztfcm.npy	7328	1610	78
becops.pkl	2645	455	83
sharedops.npy	74979	9685	87
istops.npy	1095	553	49
pointops.npy	11245	1935	83
fcmops.pkl	3772	688	82
pztist.npy	2240	631	72
pb2tizro6.json	1690	498	71
pztborn.npy	848	416	51
pt_n2_wb97mv_0.0.in	1736	636	63
pt_test_mol.xyz	788	285	64
detailed_voronoi_container_coordination_numbers_1.png	28122	23428	17
test_A--2_SO2_icsd_24645.json	2727	604	78
test_TS--3_ClF3_icsd_203121.json	7465	1459	80
test_T--4_CCl4_icsd_246796.json	37730	5405	86
test_TT_1--9_RbTh3F13_icsd_9915.json	7535	1228	84
test_PB--7_PaCl5_icsd_15391.json	5546	1092	80
test_SS--4_XeO2F2_icsd_10203.json	4586	821	82
test_SBT--8_PuBr3_icsd_31588.json	3493	644	82
test_T--4_SiO2_icsd_34927.json	3158	778	75
test_T--5_cod_YMn0.63In0.37O3_4105420.json	8999	1565	83
test_TL--3_BF3_icsd_20904.json	7778	1927	75
test_S--4_BaCuSi4O10_icsd_71865.json	14709	1595	89
test_TY--3_K2SO3_icsd_60762.json	2977	707	76
test_TL--3_CaCO3_icsd_32100.json	4876	988	80
test_O--6_NaCl_icsd_61662.json	840	438	48
test_S--4_BaCrSi4O10_icsd_83463.json	14808	1684	89
test_S--5_V2O5_icsd_41030.json	3501	802	77
test_C--8_CsCl_icsd_622367.json	768	391	49
test_T--4_LiNdP4O12_icsd_14.json	9117	1801	80
test_SS--4_SeF4_icsd_85451.json	4723	1069	77
test_L--2_CO2_icsd_16428.json	2814	583	79
test_TL--3_CaCO3_icsd_40107.json	2559	670	74
test_L--2_Cu2O_icsd_52043.json	1574	491	69
test_A--2_KNO2_icsd_36202.json	1285	535	58
test_S--5_BrF5_icsd_31690.json	5496	957	83
test_T--4_ZrSiO4_icsd_69643.json	3250	828	75
test_T--4_FePO4_icsd_4266.json	4566	1069	77
test_S--1_ClF_icsd_406442.json	2260	707	69
test_T--6_MoS2_icsd_38401.json	972	451	54
test_O--6_Sr3Fe2O7_icsd_2648.json	9646	1022	89
test_T--4_CrPO4_icsd_60836.json	9255	1500	84
test_TY--3_NH3_icsd_29321.json	3791	737	81
test_S--1_CO_icsd_26962.json	2052	557	73
test_O--6_LaFeO3_icsd_93611.json	4644	903	81
test_T--5_PF5_icsd_62554.json	3113	693	78
test_I--12_Mg3Cr2Al18_icsd_606797.json	12104	1514	87
test_SA--8_ThMo2O8_icsd_37236.json	19679	2497	87
test_S--4_BaFeSi4O10_icsd_6256.json	14132	1634	88
test_ST--7_K2TaF7_icsd_46005.json	9215	1701	82
test_L--2_HgCl2_icsd_23277.json	2926	726	75
test_L--2_XeF2_icsd_260950.json	985	454	54
test_S--4_Pd2P2O7_icsd_415239.json	5720	1260	78
test_S--4_XeF4_icsd_26626.json	2558	779	70
test_SA--8_ThTi2O6_icsd_27017.json	4772	1088	77
test_S--4_PdSO4_icsd_79559.json	5814	1175	80
test_T--4_SiO2_icsd_174.json	2494	738	70
se_mp-5020.json	124900	20114	84
se_mp-7000.json	186870	19964	89
se_mp-743972.json	1.06697e+07	1.26468e+06	88
LiTFSi.xyz	788	288	63
EMC.xyz	739	199	73
PbTe_bandstructure.json	25688	7893	69
N2_bandstructure.json	649512	66278	90
vasprun_spin.xml	1.80474e+06	123792	93
EC-12.qout	49244	15808	68
PC01.qout	63007	19322	69
CHGCAR	26	51	-96
gruneisen_band_Si.yaml	307899	50555	84
gruneisen_mesh_InP.yaml	1.24275e+06	220020	82
gruneisen_eq_plus_minus_InP.yaml	319505	52142	84
gruneisen_mesh_only_one_q_InP.yaml	1199	427	64
gruneisen_mesh_InP_without_struct.yaml	1.24208e+06	219789	82
gruneisen_mesh_Si.yaml	1.24275e+06	228080	82
POSCAR_Si	512	118	77
POSCAR_InP	495	129	74
structure_mp-12103.json	607	337	44
dft_bs_sym_line.json	46711	12126	74
boltztrap.outputtrans	4441	1418	68
boltztrap.proj_0_dx2	53467	846	98
boltztrap.proj_0_dxy	53467	846	98
boltztrap.proj_0_s	53467	3534	93
boltztrap.proj_1_dxy	53467	846	98
boltztrap.sigxxx	690420	111504	84
boltztrap.proj_1_dx2	53467	846	98
boltztrap.energyso	11889	1590	87
boltztrap.proj_1_pz.transdos	316397	38654	88
boltztrap_BZ.cube	0	38	-inf
boltztrap.proj_0_py	53467	4077	92
boltztrap.proj_0_dx2.transdos	316397	29920	91
boltztrap.proj_0_py.transdos	316397	38481	88
boltztrap.proj_0_px.transdos	316397	38404	88
boltztrap.proj_0_px	53467	4307	92
boltztrap.proj_1_dxy.transdos	316397	29920	91
boltztrap.proj_0_s.transdos	316397	38699	88
boltztrap.proj_1_px	53467	4272	92
boltztrap.proj_1_dyz	53467	846	98
boltztrap.proj_1_dx2.transdos	316397	29920	91
boltztrap.proj_0_dyz	53467	846	98
boltztrap.engre	673388	597140	11
boltztrap.proj_1_py	53467	4060	92
boltztrap.proj_0_dxy.transdos	316397	29920	91
boltztrap.sigxx	242580	34559	86
boltztrap.proj_0_dyz.transdos	316397	29920	91
boltztrap.halltens	4.31862e+06	1.42599e+06	67
boltztrap.proj_1_dxz	53467	846	98
boltztrap.proj_0_dxz	53467	846	98
boltztrap.struct	286	131	54
boltztrap.proj_1_dyz.transdos	316397	29920	91
boltztrap.condtens	4.31889e+06	1.28029e+06	70
boltztrap.proj_0_dz2.transdos	316397	29920	91
boltztrap.proj_0_dxz.transdos	316397	29920	91
boltztrap.proj_0_pz	53467	3639	93
boltztrap.intrans	736	433	41
fort.152	272636	58894	78
fort.45	298764	9498	97
boltztrap.transdos	68506	11999	82
boltztrap.proj_1_s	53467	3526	93
boltztrap.proj_1_dxz.transdos	316397	29920	91
boltztrap.proj_1_dz2.transdos	316397	29920	91
boltztrap.trace	1.37213e+06	429692	69
boltztrap.proj_1_px.transdos	316397	38454	88
boltztrap.proj_1_py.transdos	316397	38486	88
BoltzTraP.def	831	223	73
boltztrap.proj_0_dz2	53467	846	98
boltztrap.proj_1_dz2	53467	846	98
boltztrap.proj_1_pz	53467	3659	93
boltztrap.proj_1_s.transdos	316397	38668	88
boltztrap.proj_0_pz.transdos	316397	38798	88
boltztrap_band.gpl	0	39	-inf
boltztrap_deriv.dat	402696	87555	78
boltztrap_mass.dat	1.1923e+06	260332	78
boltztrap_band.dat	521136	82766	84
fort.25	15033	5172	66
boltztrap.condtens_fixdoping	45370	14437	68
boltztrap.banddat	0	38	-inf
boltztrap.energy	257426	52794	79
fort.26	45370	14416	68
fort.27	45098	16464	63
boltztrap.halltens_fixdoping	45098	16485	63
CHGCAR.CoO2	9.0676e+06	2.70493e+06	70
LiCoO2.cif	1206	472	61
CHGCAR.FePO4	2.62755e+06	625888	76
Fe_gb_init.cif	1774	537	70
Zn_gb_init.cif	5917	1015	83
Cu_mp-30_primitive.cif	690	347	50
Mo_gb_init.cif	1781	547	69
Cu_mp-30_conventional_standard.cif	828	382	54
Pa_mp-62_conventional_standard.cif	736	375	49
Be_gb_fin.cif	5916	1461	75
Bi_mp-23152_primitive.cif	736	371	50
Br_mp-23154_conventional_standard.cif	1012	451	55
Be_mp-87_conventional_standard.cif	737	393	47
Be_gb_init.cif	5916	1016	83
Fe_gb_fin.cif	1765	606	66
site2_k_xanes.json	5779	1704	71
LiCoO2_k_xanes.json	3270	1361	58
ZnO_l2_xanes.json	3435	1290	62
site1_k_xanes.json	5766	1704	70
ZnO_l3_xanes.json	3440	1309	62
LiCoO2_k_exafs.json	9167	3806	58
MoS2_critic2_stdout.txt	20088	5807	71
MoS2.cif	789	394	50
MoS2_critic2_stdout_new_format.txt	20980	6276	70
crest_in.xyz	435	234	46
coord	1104	348	68
coord.original	976	480	51
FW.json	27898	2340	92
cregen_0.tmp	3092	832	73
crest_best.xyz	936	327	65
lr6_job-28275610.error	0	43	-inf
cregen_1.tmp	3093	832	73
crest_out.out	25803	4466	83
crest_rotamers_1.xyz	228967	82277	64
crest_rotamers_0.xyz	48295	12919	73
crest_rotamers_2.xyz	235301	83792	64
FW_submit.script	591	387	35
crest_rotamers_3.xyz	51526	16497	68
wbo	637	189	70
crest_rotamers_6.xyz	24118	6352	74
crest_rotamers_4.xyz	24118	6542	73
crest_conformers.xyz	1872	630	66
crest_rotamers_5.xyz	28492	9630	66
lr6_job-28275610.out	2115	690	67
c1_r12.xyz	437	238	46
c1_r13.xyz	437	234	46
c1_r11.xyz	435	234	46
c1_r8.xyz	435	235	46
c1_r9.xyz	435	232	47
c1_r10.xyz	437	233	47
c1_r14.xyz	437	233	47
c1_r15.xyz	437	242	45
c1_r17.xyz	437	236	46
c1_r16.xyz	435	235	46
expected_constrains.txt	104	134	-29
c0_r0.xyz	436	190	56
c0_r1.xyz	437	220	50
c0_r3.xyz	437	225	49
c0_r2.xyz	437	219	50
c0_r6.xyz	435	220	49
c0_r7.xyz	436	226	48
c0_r5.xyz	437	224	49
c0_r4.xyz	437	223	49
expected_crest_best.xyz	936	336	64
c0_r8.xyz	436	228	48
c1_r2.xyz	435	238	45
c1_r3.xyz	437	233	47
c1_r1.xyz	437	236	46
c1_r0.xyz	437	232	47
c1_r4.xyz	435	237	46
c1_r5.xyz	435	231	47
c1_r7.xyz	437	233	47
c1_r6.xyz	435	236	46
ethylene.xyz	297	150	49
cyclohexene.xyz	788	285	64
butadiene.xyz	494	199	60
li_ec_2.xyz	621	242	61
ff_ethane.yaml	1357	491	64
cocktail.xyz	1667	791	53
ethane.data	3849	1010	74
dump.rdx_wc.25	889	438	51
lgps.in	831	482	42
li_minimal.data	231	168	27
dump.tatb	15848	5240	67
data.quartz	684	311	55
in.peptide	935	495	47
li_2.xyz	20	41	-105
dump.rdx_wc.75	893	439	51
crambin.data	109843	32948	70
tatb.data	69268	28698	59
dump.rdx_wc.100	894	438	51
dump.rdx_wc.0	894	441	51
peo_head.xyz	216	159	26
peo_bulk.xyz	195	150	23
dump.rdx_wc.50	895	446	50
peo_tail.xyz	215	159	26
li_ec.xyz	621	242	61
lgps.cif	3262	803	75
li.data	404	228	44
kappa.txt	1635	729	55
virus.data	15869	7359	54
data.peptide	298623	82045	73
VASP_DDEC_analysis.output	21922	4556	79
DDEC_atomic_Rfourth_moments.xyz	428	208	51
DDEC_atomic_Rsquared_moments.xyz	428	207	52
DDEC6_even_tempered_bond_orders.xyz	2152	507	76
DDEC_atomic_Rcubed_moments.xyz	428	206	52
overlap_populations.xyz	2187	368	83
DDEC6_even_tempered_net_atomic_charges.xyz	3837	1248	67
DDEC6_even_tempered_atomic_spin_moments.xyz	765	419	45
vasprun.xml.chemical_shift.scstep	996265	73222	93
core.diff.chemical.shifts.OUTCAR	1.07254e+06	105442	90
POTCAR.Fe_pv_with_hash	238654	86487	64
bandOverlaps.lobster.1	901114	265640	71
cobi.json	16998	3435	80
ICOHPLIST.lobster.BiSe	901	289	68
POTCAR.GaAs	486101	173770	64
complete_cohp_lmto.json	133522	37075	72
lobsterout.normal	1717	956	44
lobsterout.fatband_grosspop_densityofenergy	2030	1062	48
lobsterout.twospins	1834	983	46
ICOOPLIST.lobster.KF	524	188	64
POSCAR.W	312	160	49
CHARGE.lobster.MnO	276	171	38
bandOverlaps.lobster.new.2	158105	47423	70
POSCAR.Na2UO4	1695	307	82
lobsterout.onethread	2011	1054	48
ICOBILIST.lobster.spinpolarized.additional_case	853	225	74
CTRL	3164	1387	56
MadelungEnergies.lobster.perovskite	268	221	18
ICOOPLIST.lobster.BiSe	901	279	69
POSCAR.perovskite	876	195	78
ICOHPLIST.lobster.back	901	299	67
lobsterout.GaAs	1353	750	45
CTRL.BiSe	12027	3552	70
complete_cohp_forb.json	661736	56747	91
lobsterout_cobi_madelung	2130	1050	51
lobsterin.1	214	175	18
IBZKPT_2_2_2_Li	657	133	80
POSCAR.SiO2	1293	346	73
SitePotentials.lobster.perovskite	529	310	41
lobsterout.skipping_all	1903	986	48
cohp.str	13110	4526	65
POSCAR.COBI	876	189	78
POSCAR.GaAs	180	104	42
bandOverlaps.lobster.2	31370	11168	64
POSCAR.BiSe	1033	407	61
ICOBILIST.lobster.withoutorbitals	262	166	37
POSCAR.Li	143	86	40
ICOHPLIST.lobster.KF_nospin	524	202	61
ICOBILIST.lobster.additional_case	426	198	54
ICOBILIST.lobster.spinpolarized	12508	607	95
coop.json	13072	3305	75
bandOverlaps.lobster.new.1	316191	93414	70
COPL	344034	50083	85
cohp.json	35917	6049	83
lobsterout_doscar_lso	1685	836	50
complete_coop_lobster.json	68077	14310	79
COPL.BiSe	156559	34867	78
ICOBILIST.lobster	6254	535	91
POSCAR.orbitalwise	423	194	54
lobsterin.2	286	211	26
GROSSPOP.lobster	2956	306	90
coop.str	6089	2447	60
lobsterout.saveprojection	1950	1010	48
complete_cohp_orbitalwise.json	134185	22066	84
ICOHPLIST.lobster	470	187	60
IBZKPT_3_3_3_Li	1107	161	85
ICOOPLIST.lobster	470	185	61
lobsterout_from_projection	829	517	38
lobsterout.skip_cobi_madelung	2339	1068	54
lobsterin.3	149	144	3
FATBAND_o8_2p_z.lobster	100056	14175	86
FATBAND_o4_2p_y.lobster	100056	14300	86
FATBAND_o7_2s.lobster	195346	15306	92
FATBAND_si2_3s.lobster	195347	15196	92
FATBAND_si1_3p_y.lobster	100057	14374	86
FATBAND_o5_2p_x.lobster	100056	14390	86
FATBAND_si1_3p_x.lobster	100057	14345	86
FATBAND_o9_2p_z.lobster	100056	14303	86
FATBAND_o5_2p_y.lobster	100056	14152	86
FATBAND_o4_2p_x.lobster	100056	14403	86
FATBAND_o5_2s.lobster	195346	15296	92
FATBAND_si1_3p_z.lobster	100057	14086	86
FATBAND_o9_2p_x.lobster	100056	14345	86
FATBAND_o4_2p_z.lobster	100056	14296	86
FATBAND_o8_2s.lobster	195346	15171	92
FATBAND_o8_2p_y.lobster	100056	14280	86
FATBAND_o8_2p_x.lobster	100056	14246	86
FATBAND_o5_2p_z.lobster	100056	14462	86
FATBAND_o9_2p_y.lobster	100056	14114	86
FATBAND_si2_3p_z.lobster	100057	14264	86
FATBAND_o7_2p_z.lobster	100056	14453	86
FATBAND_si3_3p_z.lobster	100057	14253	86
FATBAND_o6_2s.lobster	195346	15177	92
FATBAND_si3_3s.lobster	195347	15185	92
FATBAND_o6_2p_z.lobster	100056	14161	86
FATBAND_si3_3p_x.lobster	100057	14314	86
FATBAND_o7_2p_y.lobster	100056	14411	86
FATBAND_o6_2p_x.lobster	100056	14286	86
FATBAND_si2_3p_y.lobster	100057	14428	86
FATBAND_o6_2p_y.lobster	100056	14234	86
FATBAND_o4_2s.lobster	195346	15270	92
FATBAND_si1_3s.lobster	195347	14856	92
FATBAND_si2_3p_x.lobster	100057	14315	86
FATBAND_o9_2s.lobster	195346	15267	92
FATBAND_si3_3p_y.lobster	100057	14274	86
FATBAND_o7_2p_x.lobster	100056	14377	86
FATBAND_o8_2p.lobster	195346	16136	92
FATBAND_o5_2p.lobster	195346	16221	92
FATBAND_si2_3p.lobster	195347	16325	92
FATBAND_o7_2p.lobster	195346	16199	92
FATBAND_o9_2p.lobster	195346	16217	92
lobster_band_structure_spin.json	1.64827e+06	119333	93
FATBAND_si1_3p.lobster	195347	16362	92
FATBAND_o4_2p.lobster	195346	16192	92
lobster_band_structure.json	826842	60998	93
FATBAND_si3_3p.lobster	195347	16317	92
FATBAND_o6_2p.lobster	195346	16141	92
pztstructs2.json	11949	1110	91
bestsqs_nacl.out	1171	222	81
bestsqs_pzt.cif	894	363	59
pztstructs.json	14588	884	94
bestsqs_pzt.out	805	224	72
bestsqs_nacl.cif	1269	366	71
perfect_match_zzn_rs.json	1042	401	62

negative numbers mean file size increased during compression

[janosh]

@JaGeo @rkingsbury @arosen93 If anybody feels like chipping away at the above-mentioned issues, feel free to checkout the compress-test-files branch and open a PR to that same branch.

[rkingsbury]

@JaGeo @rkingsbury @arosen93 If anybody feels like chipping away at the above-mentioned issues, feel free to checkout the compress-test-files branch and open a PR to that same branch.

Thanks for the initiative @janosh ! I'll try to help out over the next few weeks. I'm honestly amazed at how much potential size reduction we can get this way.